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90365-74-5 molecular structure
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(3S,4S)-1-benzylpyrrolidine-3,4-diol

ChemBase ID: 799430
Molecular Formular: C11H15NO2
Molecular Mass: 193.2423
Monoisotopic Mass: 193.11027873
SMILES and InChIs

SMILES:
N1(C[C@@H]([C@H](C1)O)O)Cc1ccccc1
Canonical SMILES:
O[C@H]1CN(C[C@@H]1O)Cc1ccccc1
InChI:
InChI=1S/C11H15NO2/c13-10-7-12(8-11(10)14)6-9-4-2-1-3-5-9/h1-5,10-11,13-14H,6-8H2/t10-,11-/m0/s1
InChIKey:
QJRIUWQPJVPYSO-QWRGUYRKSA-N

Cite this record

CBID:799430 http://www.chembase.cn/molecule-799430.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S,4S)-1-benzylpyrrolidine-3,4-diol
IUPAC Traditional name
(3S,4S)-1-benzylpyrrolidine-3,4-diol
Synonyms
(3S,4S)-1-Benzylpyrrolidine-3,4-diol
CAS Number
90365-74-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O14014 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O14014 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.499369  H Acceptors
H Donor LogD (pH = 5.5) -2.3625472 
LogD (pH = 7.4) -0.60549647  Log P 0.48244774 
Molar Refractivity 54.5567 cm3 Polarizability 21.567543 Å3
Polar Surface Area 43.7 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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